| SpectraBase Compound ID | BU6G5HqDVcs |
|---|---|
| InChI | InChI=1S/C18H36O2S/c1-3-4-5-6-7-10-13-16-21-17-14-11-8-9-12-15-18(19)20-2/h3-17H2,1-2H3 |
| InChIKey | KOIAEPKOELHGSL-UHFFFAOYSA-N |
| Mol Weight | 316.5 g/mol |
| Molecular Formula | C18H36O2S |
| Exact Mass | 316.243602 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Jyw9uvOhGch |
|---|---|
| Name | Methyl 9-thia-octadecanoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 316.243601571 u |
| Formula | C18H36O2S |
| InChI | InChI=1S/C18H36O2S/c1-3-4-5-6-7-10-13-16-21-17-14-11-8-9-12-15-18(19)20-2/h3-17H2,1-2H3 |
| InChIKey | KOIAEPKOELHGSL-UHFFFAOYSA-N |
| Molecular Weight | 316.544 g/mol |
| SMILES | C(SCCCCCCCC(=O)OC)CCCCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.89097 |